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Mar. Drugs 2014, 12(3), 1169-1184; doi:10.3390/md12031169

Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds

Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia
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Received: 5 November 2013 / Revised: 22 January 2014 / Accepted: 30 January 2014 / Published: 4 March 2014
(This article belongs to the Special Issue Antiprotozoal Marine Natural Products)
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Abstract

Marine trypanocidal natural products are, most often, reported with trypanocidal activity and selectivity against human cell lines. The triaging of hits requires a consideration of chemical tractability for drug development. We utilized a combined Lipinski’s rule-of-five, chemical clustering and ChemGPS-NP principle analysis to analyze a set of 40 antitrypanosomal natural products for their drug like properties and chemical space. The analyses identified 16 chemical clusters with 11 well positioned within drug-like chemical space. This study demonstrated that our combined analysis can be used as an important strategy for prioritization of active marine natural products for further investigation.
Keywords: trypanosomiasis; marine natural products; chemical clustering; ChemGPS-NP; drug-like physicochemical properties trypanosomiasis; marine natural products; chemical clustering; ChemGPS-NP; drug-like physicochemical properties
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Feng, Y.; Campitelli, M.; Davis, R.A.; Quinn, R.J. Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds. Mar. Drugs 2014, 12, 1169-1184.

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